##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_General
_audit_creation_method     'by CrystalStructure 4.0'
_journal_date_recd_electronic     2014-01-22
_journal_date_accepted     2014-02-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      3
_journal_page_first     m96
_journal_page_last     m97
_journal_paper_category     QM
_journal_paper_doi     10.1107/S160053681400289X
_journal_coeditor_code     PK2517
_publ_contact_author_name     'S. Kawata'
_publ_contact_author_address
;
Department of Chemistry
Faculty of Science
Fukuoka University
Nanakuma
Jonan-ku
Fukuoka 814-0180
Japan
;
_publ_contact_author_email     'kawata@fukuoka-u.ac.jp'
_publ_contact_author_fax     '+82-92-865-6030'
_publ_contact_author_phone     '+81-92-871-6631 ex.6220'
_publ_section_title
;
Bis[tetrakis(pyridin-2-yl)methane-κ³N,N',N'']cobalt(II)
tetrakis(thiocyanato-κN)cobaltate(II) methanol monosolvate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Tsunezumi, Yuya' .
;
Department of Chemistry
Faculty of Science
Fukuoka University
Nanakuma
Jonan-ku
Fukuoka 814-0180
Japan
;
    'Matsumoto, Kouzou' .
;
Institute of Natural Sciences
Senshu University
Higashimita
Tama-ku
Kanagawa 214-8580
Japan
;
    'Hayami, Shinya' .
;
Department of Chemistry
Graduate School of Science and Technology
Kumamoto University
Kurokami, Kumamoto 860-8555
Japan
;
    'Fuyuhiro, Akira' .
;
Department of Chemistry
Graduate School of Science
Osaka University
Toyonaka
Osaka 560-0043
Japan
;
    'Kawata, Satoshi' .
;
Department of Chemistry
Faculty of Science
Fukuoka University
Nanakuma
Jonan-ku
Fukuoka 814-0180
Japan
;
_publ_section_synopsis     .
data_I
_database_code_depnum_ccdc_archive     'CCDC 985959'
_chemical_name_systematic
;
Bis[tetrakis(pyridin-2-yl)methane-κ³N,N',N'']cobalt(II)
tetrakis(thiocyanato-κN)cobaltate(II) methanol monosolvate
;
_chemical_formula_moiety     'C42 H32 Co N8 2+, C4 Co N4 S4 2-, C H4 O'
_chemical_formula_sum     'C47 H32 Co2 N12 O S4'
_chemical_formula_iupac     '[Co (C21 H16 N4)2] [Co (N C S)4], C H4 O'
_chemical_formula_weight     1026.96
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 '+X,+Y,+Z'
    2 '-X,1/2+Y,-Z'
_cell_length_a     8.903(3)
_cell_length_b     21.732(6)
_cell_length_c     12.335(4)
_cell_angle_alpha     90.0000
_cell_angle_beta     108.480(4)
_cell_angle_gamma     90.0000
_cell_volume     2263.4(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     7489
_cell_measurement_theta_min     3.06
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     100
_exptl_crystal_description     platelet
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.70
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.507
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1048.00
_exptl_absorpt_coefficient_mu     0.970
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(REQAB; Rigaku, 1998)'
_exptl_absorpt_correction_T_min     0.796
_exptl_absorpt_correction_T_max     0.908
_diffrn_ambient_temperature     100
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_source     Mo-Ka
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Saturn724'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     7.111
_diffrn_reflns_number     35095
_diffrn_reflns_av_R_equivalents     0.0386
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -28
_diffrn_reflns_limit_k_max     28
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement was performed using all reflections. The weighted R-factor
(wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 σ(F²) is used only for calculating R-factor
(gt).
;
_reflns_number_total     10355
_reflns_number_gt     9357
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.0335
_refine_ls_wR_factor_ref     0.0706
_refine_ls_goodness_of_fit_ref     1.010
_refine_ls_number_reflns     10355
_refine_ls_number_parameters     596
_refine_ls_number_restraints     4
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                    'w = 1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_diff_density_max     0.490
_refine_diff_density_min     -0.350
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 5024 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.008(8)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'H' 'H' 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
    'Co' 'Co' 0.3494 0.9721
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'N' 'N' 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'O' 'O' 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'S' 'S' 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
_computing_data_collection     'CrystalClear (Rigaku, 2008)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2008)'
_computing_data_reduction     'CrystalClear (Rigaku, 2008)'
_computing_structure_solution     'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'CrystalStructure (Rigaku, 2010)'
_computing_publication_material     'CrystalStructure (Rigaku, 2010)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Co Co1 0.92921(4) 0.267330(16) 0.12705(3) 0.01337(7) Uani d . 1.0 2 . .
    Co Co2 0.68958(4) -0.017879(16) 0.32111(3) 0.02202(8) Uani d . 1.0 2 . .
    S S1 0.60841(10) 0.08300(4) 0.63708(7) 0.0428(3) Uani d . 1.0 2 . .
    S S2 0.27520(8) -0.00264(3) -0.02897(6) 0.02743(16) Uani d . 1.0 2 . .
    S S3 1.15687(8) 0.04825(3) 0.25418(7) 0.02932(16) Uani d . 1.0 2 . .
    S S4 0.80609(9) -0.22424(4) 0.44057(6) 0.03224(17) Uani d . 1.0 2 . .
    O O1 0.6953(4) 0.21625(13) -0.2326(3) 0.0426(7) Uiso d . 0.8000 2 . .
    O O2 0.553(3) 0.2545(11) -0.4248(14) 0.0426(7) Uiso d . 0.1000 2 . .
    O O3 0.568(3) 0.2338(10) -0.2633(19) 0.0426(7) Uiso d . 0.1000 2 . .
    N N1 1.1687(3) 0.23180(10) 0.17071(17) 0.0179(5) Uani d . 1.0 2 . .
    N N2 0.8538(3) 0.18862(9) 0.04369(17) 0.0164(5) Uani d . 1.0 2 . .
    N N3 0.9621(3) 0.29708(9) -0.01050(17) 0.0145(4) Uani d . 1.0 2 . .
    N N4 1.2984(3) 0.17133(11) -0.10782(19) 0.0239(5) Uani d . 1.0 2 . .
    N N5 0.6893(3) 0.30239(10) 0.07976(17) 0.0168(5) Uani d . 1.0 2 . .
    N N6 1.0051(3) 0.34582(9) 0.21040(17) 0.0164(5) Uani d . 1.0 2 . .
    N N7 0.8943(3) 0.23901(9) 0.26477(17) 0.0160(5) Uani d . 1.0 2 . .
    N N8 0.5567(3) 0.37038(12) 0.35210(18) 0.0240(5) Uani d . 1.0 2 . .
    N N9 0.6644(3) 0.03202(11) 0.4469(2) 0.0283(6) Uani d . 1.0 2 . .
    N N10 0.5046(3) -0.01099(12) 0.1856(2) 0.0286(5) Uani d . 1.0 2 . .
    N N11 0.8765(3) 0.00762(11) 0.2834(2) 0.0281(6) Uani d . 1.0 2 . .
    N N12 0.7249(3) -0.10308(11) 0.3740(2) 0.0280(6) Uani d . 1.0 2 . .
    C C1 1.0845(3) 0.19529(11) -0.02558(19) 0.0130(5) Uani d . 1.0 2 . .
    C C2 1.2067(3) 0.19550(11) 0.0959(2) 0.0137(5) Uani d . 1.0 2 . .
    C C3 1.3348(3) 0.15487(11) 0.1304(2) 0.0169(5) Uani d . 1.0 2 . .
    C C4 1.4287(3) 0.15497(13) 0.2436(3) 0.0222(6) Uani d . 1.0 2 . .
    C C5 1.3936(3) 0.19419(12) 0.3202(3) 0.0211(6) Uani d . 1.0 2 . .
    C C6 1.2629(3) 0.23195(12) 0.2808(2) 0.0214(6) Uani d . 1.0 2 . .
    C C7 0.9443(3) 0.15873(12) -0.00821(19) 0.0153(5) Uani d . 1.0 2 . .
    C C8 0.9230(3) 0.09645(12) -0.0321(2) 0.0181(6) Uani d . 1.0 2 . .
    C C9 0.7976(3) 0.06600(11) -0.0140(3) 0.0187(6) Uani d . 1.0 2 . .
    C C10 0.6939(3) 0.09815(12) 0.0288(3) 0.0200(6) Uani d . 1.0 2 . .
    C C11 0.7282(3) 0.15884(12) 0.0586(2) 0.0198(6) Uani d . 1.0 2 . .
    C C12 1.0363(3) 0.26212(12) -0.06783(19) 0.0142(5) Uani d . 1.0 2 . .
    C C13 1.0710(3) 0.28663(12) -0.1619(2) 0.0182(6) Uani d . 1.0 2 . .
    C C14 1.0271(3) 0.34621(12) -0.1974(3) 0.0199(6) Uani d . 1.0 2 . .
    C C15 0.9488(3) 0.38129(12) -0.1389(3) 0.0195(6) Uani d . 1.0 2 . .
    C C16 0.9178(3) 0.35493(12) -0.0469(2) 0.0183(6) Uani d . 1.0 2 . .
    C C17 1.1438(3) 0.16544(11) -0.1176(2) 0.0146(5) Uani d . 1.0 2 . .
    C C18 1.0338(3) 0.14235(12) -0.2142(2) 0.0183(6) Uani d . 1.0 2 . .
    C C19 1.0874(4) 0.12023(13) -0.3003(3) 0.0276(7) Uani d . 1.0 2 . .
    C C20 1.2429(4) 0.12323(13) -0.2926(3) 0.0301(7) Uani d . 1.0 2 . .
    C C21 1.3463(4) 0.14949(14) -0.1948(3) 0.0270(7) Uani d . 1.0 2 . .
    C C22 0.7683(3) 0.34127(11) 0.2733(2) 0.0153(5) Uani d . 1.0 2 . .
    C C23 0.6478(3) 0.33964(11) 0.1521(2) 0.0150(5) Uani d . 1.0 2 . .
    C C24 0.5154(3) 0.37739(12) 0.1138(3) 0.0202(6) Uani d . 1.0 2 . .
    C C25 0.4206(3) 0.37374(13) 0.0009(3) 0.0218(6) Uani d . 1.0 2 . .
    C C26 0.4605(3) 0.33322(12) -0.0721(3) 0.0209(6) Uani d . 1.0 2 . .
    C C27 0.5961(3) 0.29867(12) -0.0292(2) 0.0205(6) Uani d . 1.0 2 . .
    C C28 0.9117(3) 0.37688(11) 0.2577(2) 0.0143(5) Uani d . 1.0 2 . .
    C C29 0.9349(3) 0.43912(12) 0.2826(3) 0.0189(6) Uani d . 1.0 2 . .
    C C30 1.0647(3) 0.46842(11) 0.2668(2) 0.0204(6) Uani d . 1.0 2 . .
    C C31 1.1695(3) 0.43477(12) 0.2289(3) 0.0207(6) Uani d . 1.0 2 . .
    C C32 1.1347(3) 0.37428(12) 0.1984(2) 0.0194(6) Uani d . 1.0 2 . .
    C C33 0.8142(3) 0.27424(12) 0.31709(19) 0.0149(5) Uani d . 1.0 2 . .
    C C34 0.7701(3) 0.25079(11) 0.4075(2) 0.0187(6) Uani d . 1.0 2 . .
    C C35 0.8142(4) 0.19158(12) 0.4468(2) 0.0203(6) Uani d . 1.0 2 . .
    C C36 0.9022(3) 0.15725(12) 0.3963(2) 0.0210(6) Uani d . 1.0 2 . .
    C C37 0.9392(3) 0.18219(12) 0.3049(3) 0.0201(6) Uani d . 1.0 2 . .
    C C38 0.7119(3) 0.37234(12) 0.3651(2) 0.0163(5) Uani d . 1.0 2 . .
    C C39 0.8216(3) 0.39400(12) 0.4656(2) 0.0194(6) Uani d . 1.0 2 . .
    C C40 0.7700(4) 0.41589(12) 0.5518(3) 0.0244(6) Uani d . 1.0 2 . .
    C C41 0.6098(4) 0.41455(14) 0.5386(3) 0.0306(7) Uani d . 1.0 2 . .
    C C42 0.5100(4) 0.39090(16) 0.4386(3) 0.0326(8) Uani d . 1.0 2 . .
    C C43 0.6394(3) 0.05312(12) 0.5246(3) 0.0242(6) Uani d . 1.0 2 . .
    C C44 0.4078(3) -0.00765(12) 0.0963(3) 0.0230(6) Uani d . 1.0 2 . .
    C C45 0.9930(4) 0.02487(12) 0.2702(3) 0.0248(6) Uani d . 1.0 2 . .
    C C46 0.7573(3) -0.15376(13) 0.4021(2) 0.0209(6) Uani d . 1.0 2 . .
    C C47 0.6522(4) 0.2642(3) -0.3180(3) 0.0528(10) Uani d . 1.0 2 . .
    H H1 1.3568 0.1277 0.0771 0.0203 Uiso calc R 1.0 2 . .
    H H2 1.5172 0.1281 0.2687 0.0266 Uiso calc R 1.0 2 . .
    H H3 1.4577 0.1952 0.3981 0.0253 Uiso calc R 1.0 2 . .
    H H4 1.2382 0.2591 0.3331 0.0257 Uiso calc R 1.0 2 . .
    H H5 0.9949 0.0748 -0.0610 0.0217 Uiso calc R 1.0 2 . .
    H H6 0.7820 0.0233 -0.0306 0.0225 Uiso calc R 1.0 2 . .
    H H7 0.6024 0.0790 0.0372 0.0240 Uiso calc R 1.0 2 . .
    H H8 0.6606 0.1808 0.0911 0.0238 Uiso calc R 1.0 2 . .
    H H9 1.1249 0.2622 -0.2017 0.0218 Uiso calc R 1.0 2 . .
    H H10 1.0506 0.3628 -0.2614 0.0239 Uiso calc R 1.0 2 . .
    H H11 0.9173 0.4223 -0.1615 0.0234 Uiso calc R 1.0 2 . .
    H H12 0.8626 0.3786 -0.0069 0.0219 Uiso calc R 1.0 2 . .
    H H13 0.9243 0.1416 -0.2215 0.0220 Uiso calc R 1.0 2 . .
    H H14 1.0139 0.1025 -0.3664 0.0331 Uiso calc R 1.0 2 . .
    H H15 1.2794 0.1079 -0.3519 0.0362 Uiso calc R 1.0 2 . .
    H H16 1.4553 0.1524 -0.1884 0.0325 Uiso calc R 1.0 2 . .
    H H17 0.4903 0.4054 0.1646 0.0242 Uiso calc R 1.0 2 . .
    H H18 0.3290 0.3988 -0.0264 0.0262 Uiso calc R 1.0 2 . .
    H H19 0.3961 0.3293 -0.1496 0.0251 Uiso calc R 1.0 2 . .
    H H20 0.6248 0.2710 -0.0790 0.0246 Uiso calc R 1.0 2 . .
    H H21 0.8626 0.4614 0.3101 0.0227 Uiso calc R 1.0 2 . .
    H H22 1.0813 0.5112 0.2819 0.0245 Uiso calc R 1.0 2 . .
    H H23 1.2640 0.4530 0.2239 0.0249 Uiso calc R 1.0 2 . .
    H H24 1.2035 0.3517 0.1681 0.0233 Uiso calc R 1.0 2 . .
    H H25 0.7097 0.2753 0.4422 0.0224 Uiso calc R 1.0 2 . .
    H H26 0.7837 0.1751 0.5081 0.0244 Uiso calc R 1.0 2 . .
    H H27 0.9372 0.1171 0.4234 0.0252 Uiso calc R 1.0 2 . .
    H H28 0.9989 0.1582 0.2689 0.0242 Uiso calc R 1.0 2 . .
    H H29 0.9315 0.3936 0.4743 0.0232 Uiso calc R 1.0 2 . .
    H H30 0.8434 0.4318 0.6199 0.0293 Uiso calc R 1.0 2 . .
    H H31 0.5704 0.4295 0.5968 0.0367 Uiso calc R 1.0 2 . .
    H H32 0.4003 0.3889 0.4302 0.0391 Uiso calc R 1.0 2 . .
_geom_special_details
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Co1 N1 . . 2.169(3) yes
    Co1 N2 . . 1.999(2) yes
    Co1 N3 . . 1.923(3) yes
    Co1 N5 . . 2.166(2) yes
    Co1 N6 . . 1.996(2) yes
    Co1 N7 . . 1.923(3) yes
    Co2 N9 . . 1.964(3) no
    Co2 N10 . . 1.945(2) no
    Co2 N11 . . 1.945(3) no
    Co2 N12 . . 1.955(3) no
    S1 C43 . . 1.632(4) no
    S2 C44 . . 1.623(3) no
    S3 C45 . . 1.615(4) no
    S4 C46 . . 1.621(3) no
    O1 O3 . . 1.14(3) no
    O1 C47 . . 1.444(5) no
    O2 C47 . . 1.350(16) no
    O3 C47 . . 1.33(3) no
    N1 C2 . . 1.336(4) no
    N1 C6 . . 1.351(3) no
    N2 C7 . . 1.344(4) no
    N2 C11 . . 1.354(4) no
    N3 C12 . . 1.345(4) no
    N3 C16 . . 1.351(4) no
    N4 C17 . . 1.349(4) no
    N4 C21 . . 1.360(5) no
    N5 C23 . . 1.341(4) no
    N5 C27 . . 1.340(3) no
    N6 C28 . . 1.339(4) no
    N6 C32 . . 1.358(4) no
    N7 C33 . . 1.342(4) no
    N7 C37 . . 1.343(4) no
    N8 C38 . . 1.341(4) no
    N8 C42 . . 1.339(5) no
    N9 C43 . . 1.146(5) no
    N10 C44 . . 1.166(3) no
    N11 C45 . . 1.162(4) no
    N12 C46 . . 1.163(4) no
    C1 C2 . . 1.548(3) no
    C1 C7 . . 1.551(4) no
    C1 C12 . . 1.557(4) no
    C1 C17 . . 1.539(4) no
    C2 C3 . . 1.397(4) no
    C3 C4 . . 1.382(4) no
    C4 C5 . . 1.380(5) no
    C5 C6 . . 1.380(4) no
    C7 C8 . . 1.385(4) no
    C8 C9 . . 1.376(4) no
    C9 C10 . . 1.388(5) no
    C10 C11 . . 1.377(4) no
    C12 C13 . . 1.397(4) no
    C13 C14 . . 1.383(4) no
    C14 C15 . . 1.381(5) no
    C15 C16 . . 1.376(4) no
    C17 C18 . . 1.375(4) no
    C18 C19 . . 1.382(5) no
    C19 C20 . . 1.358(5) no
    C20 C21 . . 1.387(4) no
    C22 C23 . . 1.539(3) no
    C22 C28 . . 1.557(4) no
    C22 C33 . . 1.562(4) no
    C22 C38 . . 1.533(4) no
    C23 C24 . . 1.390(4) no
    C24 C25 . . 1.384(4) no
    C25 C26 . . 1.383(5) no
    C26 C27 . . 1.377(4) no
    C28 C29 . . 1.388(4) no
    C29 C30 . . 1.386(4) no
    C30 C31 . . 1.378(4) no
    C31 C32 . . 1.375(4) no
    C33 C34 . . 1.391(4) no
    C34 C35 . . 1.387(4) no
    C35 C36 . . 1.367(5) no
    C36 C37 . . 1.381(5) no
    C38 C39 . . 1.394(4) no
    C39 C40 . . 1.371(5) no
    C40 C41 . . 1.383(5) no
    C41 C42 . . 1.371(4) no
    C3 H1 . . 0.950 no
    C4 H2 . . 0.950 no
    C5 H3 . . 0.950 no
    C6 H4 . . 0.950 no
    C8 H5 . . 0.950 no
    C9 H6 . . 0.950 no
    C10 H7 . . 0.950 no
    C11 H8 . . 0.950 no
    C13 H9 . . 0.950 no
    C14 H10 . . 0.950 no
    C15 H11 . . 0.950 no
    C16 H12 . . 0.950 no
    C18 H13 . . 0.950 no
    C19 H14 . . 0.950 no
    C20 H15 . . 0.950 no
    C21 H16 . . 0.950 no
    C24 H17 . . 0.950 no
    C25 H18 . . 0.950 no
    C26 H19 . . 0.950 no
    C27 H20 . . 0.950 no
    C29 H21 . . 0.950 no
    C30 H22 . . 0.950 no
    C31 H23 . . 0.950 no
    C32 H24 . . 0.950 no
    C34 H25 . . 0.950 no
    C35 H26 . . 0.950 no
    C36 H27 . . 0.950 no
    C37 H28 . . 0.950 no
    C39 H29 . . 0.950 no
    C40 H30 . . 0.950 no
    C41 H31 . . 0.950 no
    C42 H32 . . 0.950 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Co1 C1 3.091(3) . . no
    Co1 C22 3.087(3) . . no
    N1 C4 2.763(4) . . no
    N1 C7 2.930(3) . . no
    N1 C12 2.878(3) . . no
    N1 C32 3.140(4) . . no
    N1 C37 3.197(4) . . no
    N2 C2 3.004(4) . . no
    N2 C9 2.763(4) . . no
    N2 C12 2.916(4) . . no
    N2 C27 3.238(4) . . no
    N2 C37 3.070(4) . . no
    N3 C2 3.086(3) . . no
    N3 C7 3.011(4) . . no
    N3 C14 2.763(4) . . no
    N3 C27 3.193(4) . . no
    N3 C32 3.051(3) . . no
    N4 C2 2.926(4) . . no
    N4 C3 2.875(4) . . no
    N4 C12 3.211(4) . . no
    N4 C13 3.157(4) . . no
    N4 C19 2.752(4) . . no
    N5 C11 3.159(4) . . no
    N5 C16 3.146(4) . . no
    N5 C25 2.757(4) . . no
    N5 C28 2.933(3) . . no
    N5 C33 2.849(3) . . no
    N6 C6 3.299(4) . . no
    N6 C16 3.025(4) . . no
    N6 C23 3.033(4) . . no
    N6 C30 2.762(4) . . no
    N6 C33 2.908(4) . . no
    N7 C6 3.228(4) . . no
    N7 C11 3.051(3) . . no
    N7 C23 3.098(3) . . no
    N7 C28 3.003(4) . . no
    N7 C35 2.762(4) . . no
    N8 C23 2.908(4) . . no
    N8 C24 2.848(4) . . no
    N8 C33 3.231(4) . . no
    N8 C34 3.164(4) . . no
    N8 C40 2.773(4) . . no
    C2 C5 2.739(4) . . no
    C2 C8 3.313(4) . . no
    C3 C6 2.722(4) . . no
    C3 C7 3.354(4) . . no
    C3 C17 3.001(4) . . no
    C6 C32 3.342(4) . . no
    C6 C37 3.179(5) . . no
    C7 C10 2.749(4) . . no
    C7 C18 2.915(4) . . no
    C8 C11 2.707(4) . . no
    C8 C17 2.921(4) . . no
    C8 C18 2.900(5) . . no
    C11 C27 3.314(4) . . no
    C11 C37 3.066(4) . . no
    C12 C15 2.766(4) . . no
    C12 C18 3.164(4) . . no
    C13 C16 2.702(4) . . no
    C13 C17 2.726(4) . . no
    C13 C18 3.197(4) . . no
    C16 C27 3.184(4) . . no
    C16 C32 3.059(4) . . no
    C17 C20 2.736(5) . . no
    C18 C21 2.721(5) . . no
    C23 C26 2.743(4) . . no
    C23 C29 3.345(4) . . no
    C23 C34 3.558(4) . . no
    C24 C27 2.713(4) . . no
    C24 C28 3.410(4) . . no
    C24 C38 3.041(4) . . no
    C28 C31 2.737(4) . . no
    C28 C39 2.943(4) . . no
    C29 C32 2.719(4) . . no
    C29 C38 2.893(4) . . no
    C29 C39 2.919(5) . . no
    C33 C36 2.747(4) . . no
    C33 C39 3.171(4) . . no
    C34 C37 2.701(5) . . no
    C34 C38 2.711(4) . . no
    C34 C39 3.194(4) . . no
    C38 C41 2.735(5) . . no
    C39 C42 2.688(5) . . no
    S1 O1 3.283(3) . 1_556 no
    S1 O3 3.56(3) . 1_556 no
    S2 C24 3.550(3) . 2_645 no
    S2 C29 3.343(3) . 2_645 no
    S2 C30 3.540(3) . 2_645 no
    S3 C3 3.426(3) . . no
    S3 C4 3.384(3) . . no
    S4 O2 3.17(2) . 2_645 no
    S4 O3 3.48(2) . 2_645 no
    O1 S1 3.283(3) . 1_554 no
    O1 N2 3.304(4) . . no
    O1 N3 3.480(4) . . no
    O1 C7 3.201(4) . . no
    O1 C12 3.229(4) . . no
    O1 C13 3.526(4) . . no
    O1 C18 3.358(5) . . no
    O1 C21 3.590(5) . 1_455 no
    O1 C27 3.418(5) . . no
    O2 S4 3.17(2) . 2_655 no
    O2 C5 3.286(18) . 1_454 no
    O2 C34 3.25(3) . 1_554 no
    O2 C35 3.48(3) . 1_554 no
    O2 C41 3.56(3) . 1_554 no
    O2 C42 3.37(3) . 1_554 no
    O2 C46 3.49(3) . 2_655 no
    O3 S1 3.56(3) . 1_554 no
    O3 S4 3.48(2) . 2_655 no
    O3 C21 3.00(3) . 1_455 no
    O3 C26 3.55(3) . . no
    O3 C27 3.15(3) . . no
    N2 O1 3.304(4) . . no
    N3 O1 3.480(4) . . no
    N8 C31 3.582(4) . 1_455 no
    N9 C41 3.575(4) . 2_646 no
    N11 C36 3.516(4) . . no
    N12 C41 3.496(5) . 2_646 no
    N12 C42 3.577(5) . 2_646 no
    C3 S3 3.426(3) . . no
    C4 S3 3.384(3) . . no
    C5 O2 3.286(18) . 1_656 no
    C5 C34 3.409(4) . 1_655 no
    C5 C35 3.572(4) . 1_655 no
    C7 O1 3.201(4) . . no
    C9 C45 3.499(4) . . no
    C12 O1 3.229(4) . . no
    C13 O1 3.526(4) . . no
    C13 C26 3.441(4) . 1_655 no
    C14 C40 3.551(4) . 1_554 no
    C18 O1 3.358(5) . . no
    C21 O1 3.590(5) . 1_655 no
    C21 O3 3.00(3) . 1_655 no
    C24 S2 3.550(3) . 2_655 no
    C25 C44 3.402(5) . 2_655 no
    C26 O3 3.55(3) . . no
    C26 C13 3.441(4) . 1_455 no
    C27 O1 3.418(5) . . no
    C27 O3 3.15(3) . . no
    C29 S2 3.343(3) . 2_655 no
    C30 S2 3.540(3) . 2_655 no
    C30 C43 3.556(4) . 2_756 no
    C31 N8 3.582(4) . 1_655 no
    C31 C42 3.438(4) . 1_655 no
    C34 O2 3.25(3) . 1_556 no
    C34 C5 3.409(4) . 1_455 no
    C35 O2 3.48(3) . 1_556 no
    C35 C5 3.572(4) . 1_455 no
    C36 N11 3.516(4) . . no
    C36 C45 3.485(4) . . no
    C37 C45 3.497(4) . . no
    C40 C14 3.551(4) . 1_556 no
    C40 C45 3.456(4) . 2_756 no
    C41 O2 3.56(3) . 1_556 no
    C41 N9 3.575(4) . 2_656 no
    C41 N12 3.496(5) . 2_656 no
    C42 O2 3.37(3) . 1_556 no
    C42 N12 3.577(5) . 2_656 no
    C42 C31 3.438(4) . 1_455 no
    C43 C30 3.556(4) . 2_746 no
    C44 C25 3.402(5) . 2_645 no
    C45 C9 3.499(4) . . no
    C45 C36 3.485(4) . . no
    C45 C37 3.497(4) . . no
    C45 C40 3.456(4) . 2_746 no
    C46 O2 3.49(3) . 2_645 no
    Co1 H4 3.1025 . . no
    Co1 H8 2.9625 . . no
    Co1 H12 2.8813 . . no
    Co1 H20 3.0737 . . no
    Co1 H24 2.9659 . . no
    Co1 H28 2.8961 . . no
    N1 H1 3.2383 . . no
    N1 H3 3.2480 . . no
    N1 H24 2.6251 . . no
    N1 H28 2.7338 . . no
    N2 H5 3.2238 . . no
    N2 H7 3.2535 . . no
    N2 H20 2.7752 . . no
    N2 H28 2.7474 . . no
    N3 H9 3.2254 . . no
    N3 H11 3.2509 . . no
    N3 H20 2.9064 . . no
    N3 H24 2.8066 . . no
    N4 H1 2.3702 . . no
    N4 H9 2.5484 . . no
    N4 H13 3.2425 . . no
    N4 H15 3.2664 . . no
    N5 H8 2.6624 . . no
    N5 H12 2.7027 . . no
    N5 H17 3.2285 . . no
    N5 H19 3.2372 . . no
    N6 H4 2.8561 . . no
    N6 H12 2.6726 . . no
    N6 H21 3.2278 . . no
    N6 H23 3.2448 . . no
    N7 H4 2.9398 . . no
    N7 H8 2.7734 . . no
    N7 H25 3.2237 . . no
    N7 H27 3.2427 . . no
    N8 H17 2.3257 . . no
    N8 H21 3.5351 . . no
    N8 H25 2.5302 . . no
    N8 H29 3.2363 . . no
    N8 H31 3.2463 . . no
    C1 H1 2.7737 . . no
    C1 H5 2.7318 . . no
    C1 H9 2.7315 . . no
    C1 H13 2.6547 . . no
    C2 H2 3.2542 . . no
    C2 H4 3.1661 . . no
    C2 H5 3.4453 . . no
    C2 H24 3.5112 . . no
    C2 H28 3.3371 . . no
    C3 H3 3.2524 . . no
    C4 H4 3.2248 . . no
    C5 H1 3.2511 . . no
    C5 H28 3.4571 . . no
    C6 H2 3.2332 . . no
    C6 H24 2.9183 . . no
    C6 H28 2.8107 . . no
    C7 H1 3.5500 . . no
    C7 H6 3.2507 . . no
    C7 H8 3.1727 . . no
    C7 H13 2.6061 . . no
    C7 H28 3.2964 . . no
    C8 H7 3.2517 . . no
    C8 H13 2.5365 . . no
    C9 H8 3.2235 . . no
    C9 H13 3.5148 . . no
    C10 H5 3.2480 . . no
    C10 H28 3.5703 . . no
    C11 H6 3.2318 . . no
    C11 H20 2.9469 . . no
    C11 H28 2.9282 . . no
    C12 H10 3.2715 . . no
    C12 H12 3.1777 . . no
    C12 H13 3.2008 . . no
    C12 H24 3.4243 . . no
    C13 H11 3.2519 . . no
    C13 H13 3.4011 . . no
    C14 H12 3.2167 . . no
    C15 H9 3.2441 . . no
    C16 H10 3.2276 . . no
    C16 H20 3.1036 . . no
    C16 H24 3.0377 . . no
    C17 H1 2.6738 . . no
    C17 H5 2.5902 . . no
    C17 H9 2.3278 . . no
    C17 H14 3.2210 . . no
    C17 H16 3.1736 . . no
    C18 H5 2.5015 . . no
    C18 H9 2.7186 . . no
    C18 H15 3.2532 . . no
    C19 H5 3.4506 . . no
    C19 H9 3.2950 . . no
    C19 H16 3.2023 . . no
    C20 H9 3.4972 . . no
    C20 H13 3.2483 . . no
    C21 H1 3.3587 . . no
    C21 H9 3.1288 . . no
    C21 H14 3.2105 . . no
    C22 H17 2.7858 . . no
    C22 H21 2.7362 . . no
    C22 H25 2.7125 . . no
    C22 H29 2.6954 . . no
    C23 H8 3.5426 . . no
    C23 H12 3.2551 . . no
    C23 H18 3.2556 . . no
    C23 H20 3.1663 . . no
    C23 H21 3.4778 . . no
    C24 H19 3.2537 . . no
    C25 H20 3.2236 . . no
    C26 H12 3.5506 . . no
    C26 H17 3.2502 . . no
    C27 H8 2.9243 . . no
    C27 H12 2.8815 . . no
    C27 H18 3.2327 . . no
    C28 H12 3.1526 . . no
    C28 H22 3.2557 . . no
    C28 H24 3.1765 . . no
    C28 H29 2.6456 . . no
    C29 H23 3.2472 . . no
    C29 H29 2.5721 . . no
    C30 H24 3.2247 . . no
    C30 H29 3.5389 . . no
    C31 H12 3.5185 . . no
    C31 H21 3.2460 . . no
    C32 H4 2.9833 . . no
    C32 H12 2.8986 . . no
    C32 H22 3.2321 . . no
    C33 H8 3.3689 . . no
    C33 H26 3.2664 . . no
    C33 H28 3.1687 . . no
    C33 H29 3.2082 . . no
    C34 H27 3.2409 . . no
    C34 H29 3.4095 . . no
    C35 H28 3.2149 . . no
    C36 H25 3.2336 . . no
    C37 H4 3.0689 . . no
    C37 H8 2.9934 . . no
    C37 H26 3.2280 . . no
    C38 H17 2.7263 . . no
    C38 H21 2.5662 . . no
    C38 H25 2.3159 . . no
    C38 H30 3.2526 . . no
    C38 H32 3.1437 . . no
    C39 H21 2.5305 . . no
    C39 H25 2.7474 . . no
    C39 H31 3.2417 . . no
    C40 H21 3.4799 . . no
    C40 H25 3.3154 . . no
    C40 H32 3.2088 . . no
    C41 H25 3.4688 . . no
    C41 H29 3.2373 . . no
    C42 H17 3.3432 . . no
    C42 H25 3.0698 . . no
    C42 H30 3.2229 . . no
    H1 H2 2.3421 . . no
    H1 H5 3.3354 . . no
    H2 H3 2.3429 . . no
    H3 H4 2.3237 . . no
    H4 H24 2.8079 . . no
    H4 H28 2.9855 . . no
    H5 H6 2.3314 . . no
    H5 H13 2.3731 . . no
    H6 H7 2.3591 . . no
    H7 H8 2.3221 . . no
    H8 H20 2.8150 . . no
    H8 H28 3.1518 . . no
    H9 H10 2.3350 . . no
    H9 H13 3.1376 . . no
    H10 H11 2.3511 . . no
    H11 H12 2.3174 . . no
    H12 H20 3.0885 . . no
    H12 H24 3.1716 . . no
    H13 H14 2.3367 . . no
    H14 H15 2.3155 . . no
    H15 H16 2.3350 . . no
    H17 H18 2.3429 . . no
    H17 H21 3.4522 . . no
    H18 H19 2.3505 . . no
    H19 H20 2.3203 . . no
    H21 H22 2.3470 . . no
    H21 H29 2.4210 . . no
    H22 H23 2.3439 . . no
    H23 H24 2.3195 . . no
    H25 H26 2.3440 . . no
    H25 H29 3.1889 . . no
    H26 H27 2.3348 . . no
    H27 H28 2.3218 . . no
    H29 H30 2.3292 . . no
    H30 H31 2.3560 . . no
    H31 H32 2.3059 . . no
    Co2 H2 3.4945 . 1_455 no
    Co2 H31 3.0294 . 2_646 no
    S1 H13 3.0767 . 1_556 no
    S1 H15 3.0240 . 1_456 no
    S1 H16 3.2595 . 1_456 no
    S1 H22 3.0523 . 2_746 no
    S1 H23 3.3128 . 2_746 no
    S1 H26 3.2479 . . no
    S2 H1 3.1080 . 1_455 no
    S2 H5 2.9307 . 1_455 no
    S2 H7 3.2842 . . no
    S2 H12 2.9513 . 2_645 no
    S2 H21 3.3827 . 2_645 no
    S3 H11 2.9582 . 2_745 no
    S3 H28 2.8068 . . no
    S3 H30 2.9702 . 2_746 no
    S4 H4 2.9633 . 2_746 no
    S4 H9 3.2081 . 2_745 no
    S4 H10 3.4464 . 2_745 no
    S4 H29 3.4004 . 2_746 no
    O1 H13 2.5745 . . no
    O1 H16 2.7439 . 1_455 no
    O1 H20 2.4807 . . no
    O2 H3 2.4450 . 1_454 no
    O2 H4 3.3876 . 1_454 no
    O2 H25 2.5093 . 1_554 no
    O2 H26 2.9937 . 1_554 no
    O2 H32 3.4697 . 1_554 no
    O3 H16 2.3635 . 1_455 no
    O3 H19 3.1596 . . no
    O3 H20 2.3123 . . no
    N4 H7 3.3888 . 1_655 no
    N4 H8 3.3831 . 1_655 no
    N4 H20 3.5510 . 1_655 no
    N8 H23 3.1468 . 1_455 no
    N8 H24 3.2677 . 1_455 no
    N9 H2 3.0143 . 1_455 no
    N9 H14 3.5768 . 1_556 no
    N9 H22 3.4229 . 2_746 no
    N9 H26 3.2955 . . no
    N9 H27 3.1390 . . no
    N9 H31 2.9846 . 2_646 no
    N9 H32 3.5847 . 2_646 no
    N10 H1 3.3897 . 1_455 no
    N10 H2 3.1826 . 1_455 no
    N10 H7 2.9896 . . no
    N10 H18 3.4258 . 2_645 no
    N10 H31 3.2347 . 2_646 no
    N11 H7 3.5896 . . no
    N11 H10 3.2414 . 2_745 no
    N11 H11 3.2891 . 2_745 no
    N11 H27 2.8889 . . no
    N11 H28 3.4706 . . no
    N11 H30 2.9110 . 2_746 no
    N12 H10 2.8686 . 2_745 no
    N12 H19 3.0149 . 2_645 no
    N12 H29 3.0394 . 2_746 no
    N12 H31 2.8535 . 2_646 no
    N12 H32 2.9685 . 2_646 no
    C3 H7 3.3847 . 1_655 no
    C3 H8 3.1406 . 1_655 no
    C4 H8 3.2538 . 1_655 no
    C5 H25 3.2571 . 1_655 no
    C5 H26 3.5358 . 1_655 no
    C8 H22 3.5854 . 2_745 no
    C9 H23 3.4830 . 2_745 no
    C10 H1 3.3019 . 1_455 no
    C10 H16 3.0766 . 1_455 no
    C11 H1 3.4519 . 1_455 no
    C11 H16 3.2416 . 1_455 no
    C13 H18 3.4035 . 1_655 no
    C13 H19 2.9967 . 1_655 no
    C14 H18 3.0639 . 1_655 no
    C14 H19 3.1690 . 1_655 no
    C14 H30 2.9791 . 1_554 no
    C15 H18 3.2480 . 1_655 no
    C15 H30 3.0277 . 1_554 no
    C18 H22 3.0549 . 2_745 no
    C18 H26 3.5166 . 1_554 no
    C19 H21 3.4870 . 2_745 no
    C19 H22 2.8533 . 2_745 no
    C19 H26 3.2047 . 1_554 no
    C19 H27 3.2433 . 1_554 no
    C21 H7 3.4058 . 1_655 no
    C21 H20 3.5940 . 1_655 no
    C24 H23 3.3883 . 1_455 no
    C24 H24 3.1063 . 1_455 no
    C25 H24 3.2782 . 1_455 no
    C26 H9 3.2911 . 1_455 no
    C30 H5 3.3489 . 2_755 no
    C30 H14 3.3230 . 2_755 no
    C30 H32 3.4865 . 1_655 no
    C31 H6 3.2473 . 2_755 no
    C31 H17 3.2599 . 1_655 no
    C31 H32 2.8544 . 1_655 no
    C32 H17 3.3900 . 1_655 no
    C32 H32 3.0956 . 1_655 no
    C34 H2 3.5588 . 1_455 no
    C34 H3 3.0008 . 1_455 no
    C35 H2 3.1687 . 1_455 no
    C35 H3 3.0382 . 1_455 no
    C35 H14 3.1011 . 1_556 no
    C36 H2 3.3482 . 1_455 no
    C36 H14 3.0210 . 1_556 no
    C39 H10 3.4058 . 1_556 no
    C40 H10 3.0376 . 1_556 no
    C40 H11 3.3616 . 1_556 no
    C42 H23 3.1559 . 1_455 no
    C43 H2 3.4102 . 1_455 no
    C43 H14 3.3521 . 1_556 no
    C43 H22 2.9908 . 2_746 no
    C43 H26 2.9811 . . no
    C43 H27 3.5527 . . no
    C43 H31 3.3429 . 2_646 no
    C44 H1 2.9742 . 1_455 no
    C44 H2 3.5865 . 1_455 no
    C44 H7 2.8061 . . no
    C44 H11 3.5796 . 2_645 no
    C44 H12 3.3826 . 2_645 no
    C44 H18 3.4128 . 2_645 no
    C45 H6 3.5878 . . no
    C45 H10 3.5405 . 2_745 no
    C45 H11 2.8421 . 2_745 no
    C45 H27 2.9043 . . no
    C45 H28 2.8971 . . no
    C45 H30 2.6080 . 2_746 no
    C46 H9 3.4908 . 2_745 no
    C46 H10 2.8188 . 2_745 no
    C46 H19 3.0011 . 2_645 no
    C46 H29 2.8950 . 2_746 no
    C46 H31 3.4367 . 2_646 no
    C46 H32 2.9911 . 2_646 no
    C47 H13 3.5427 . . no
    C47 H20 3.0379 . . no
    C47 H25 3.1664 . 1_554 no
    C47 H26 3.3628 . 1_554 no
    H1 S2 3.1080 . 1_655 no
    H1 N10 3.3897 . 1_655 no
    H1 C10 3.3019 . 1_655 no
    H1 C11 3.4519 . 1_655 no
    H1 C44 2.9742 . 1_655 no
    H1 H7 2.6120 . 1_655 no
    H1 H8 2.8949 . 1_655 no
    H2 Co2 3.4945 . 1_655 no
    H2 N9 3.0143 . 1_655 no
    H2 N10 3.1826 . 1_655 no
    H2 C34 3.5588 . 1_655 no
    H2 C35 3.1687 . 1_655 no
    H2 C36 3.3482 . 1_655 no
    H2 C43 3.4102 . 1_655 no
    H2 C44 3.5865 . 1_655 no
    H2 H7 3.3532 . 1_655 no
    H2 H8 3.0853 . 1_655 no
    H2 H26 3.3092 . 1_655 no
    H3 O2 2.4450 . 1_656 no
    H3 C34 3.0008 . 1_655 no
    H3 C35 3.0382 . 1_655 no
    H3 H25 2.7546 . 1_655 no
    H3 H26 2.8206 . 1_655 no
    H4 S4 2.9633 . 2_756 no
    H4 O2 3.3876 . 1_656 no
    H4 H32 3.2220 . 1_655 no
    H5 S2 2.9307 . 1_655 no
    H5 C30 3.3489 . 2_745 no
    H5 H22 2.9370 . 2_745 no
    H6 C31 3.2473 . 2_745 no
    H6 C45 3.5878 . . no
    H6 H17 3.5554 . 2_645 no
    H6 H18 3.0379 . 2_645 no
    H6 H23 2.7512 . 2_745 no
    H7 S2 3.2842 . . no
    H7 N4 3.3888 . 1_455 no
    H7 N10 2.9896 . . no
    H7 N11 3.5896 . . no
    H7 C3 3.3847 . 1_455 no
    H7 C21 3.4058 . 1_455 no
    H7 C44 2.8061 . . no
    H7 H1 2.6120 . 1_455 no
    H7 H2 3.3532 . 1_455 no
    H7 H16 3.1129 . 1_455 no
    H8 N4 3.3831 . 1_455 no
    H8 C3 3.1406 . 1_455 no
    H8 C4 3.2538 . 1_455 no
    H8 H1 2.8949 . 1_455 no
    H8 H2 3.0853 . 1_455 no
    H8 H16 3.4072 . 1_455 no
    H9 S4 3.2081 . 2_755 no
    H9 C26 3.2911 . 1_655 no
    H9 C46 3.4908 . 2_755 no
    H9 H19 2.7168 . 1_655 no
    H10 S4 3.4464 . 2_755 no
    H10 N11 3.2414 . 2_755 no
    H10 N12 2.8686 . 2_755 no
    H10 C39 3.4058 . 1_554 no
    H10 C40 3.0376 . 1_554 no
    H10 C45 3.5405 . 2_755 no
    H10 C46 2.8188 . 2_755 no
    H10 H18 3.2565 . 1_655 no
    H10 H19 3.0334 . 1_655 no
    H10 H29 3.1637 . 1_554 no
    H10 H30 2.4658 . 1_554 no
    H11 S3 2.9582 . 2_755 no
    H11 N11 3.2891 . 2_755 no
    H11 C40 3.3616 . 1_554 no
    H11 C44 3.5796 . 2_655 no
    H11 C45 2.8421 . 2_755 no
    H11 H18 3.5495 . 1_655 no
    H11 H30 2.5731 . 1_554 no
    H11 H31 3.5518 . 1_554 no
    H12 S2 2.9513 . 2_655 no
    H12 C44 3.3826 . 2_655 no
    H13 S1 3.0767 . 1_554 no
    H13 O1 2.5745 . . no
    H13 C47 3.5427 . . no
    H13 H22 2.9279 . 2_745 no
    H13 H26 3.2528 . 1_554 no
    H14 N9 3.5768 . 1_554 no
    H14 C30 3.3230 . 2_745 no
    H14 C35 3.1011 . 1_554 no
    H14 C36 3.0210 . 1_554 no
    H14 C43 3.3521 . 1_554 no
    H14 H21 3.2578 . 2_745 no
    H14 H22 2.5116 . 2_745 no
    H14 H26 2.6600 . 1_554 no
    H14 H27 2.4833 . 1_554 no
    H15 S1 3.0240 . 1_654 no
    H15 H21 3.5234 . 2_745 no
    H15 H27 3.4133 . 1_554 no
    H16 S1 3.2595 . 1_654 no
    H16 O1 2.7439 . 1_655 no
    H16 O3 2.3635 . 1_655 no
    H16 C10 3.0766 . 1_655 no
    H16 C11 3.2416 . 1_655 no
    H16 H7 3.1129 . 1_655 no
    H16 H8 3.4072 . 1_655 no
    H16 H20 3.0753 . 1_655 no
    H17 C31 3.2599 . 1_455 no
    H17 C32 3.3900 . 1_455 no
    H17 H6 3.5555 . 2_655 no
    H17 H23 2.5683 . 1_455 no
    H17 H24 2.8200 . 1_455 no
    H18 N10 3.4258 . 2_655 no
    H18 C13 3.4035 . 1_455 no
    H18 C14 3.0639 . 1_455 no
    H18 C15 3.2480 . 1_455 no
    H18 C44 3.4128 . 2_655 no
    H18 H6 3.0379 . 2_655 no
    H18 H10 3.2565 . 1_455 no
    H18 H11 3.5495 . 1_455 no
    H18 H23 3.5185 . 1_455 no
    H18 H24 3.1224 . 1_455 no
    H19 O3 3.1596 . . no
    H19 N12 3.0149 . 2_655 no
    H19 C13 2.9967 . 1_455 no
    H19 C14 3.1690 . 1_455 no
    H19 C46 3.0011 . 2_655 no
    H19 H9 2.7168 . 1_455 no
    H19 H10 3.0334 . 1_455 no
    H20 O1 2.4807 . . no
    H20 O3 2.3123 . . no
    H20 N4 3.5510 . 1_455 no
    H20 C21 3.5940 . 1_455 no
    H20 C47 3.0379 . . no
    H20 H16 3.0753 . 1_455 no
    H21 S2 3.3827 . 2_655 no
    H21 C19 3.4870 . 2_755 no
    H21 H14 3.2578 . 2_755 no
    H21 H15 3.5234 . 2_755 no
    H22 S1 3.0523 . 2_756 no
    H22 N9 3.4229 . 2_756 no
    H22 C8 3.5854 . 2_755 no
    H22 C18 3.0549 . 2_755 no
    H22 C19 2.8533 . 2_755 no
    H22 C43 2.9908 . 2_756 no
    H22 H5 2.9370 . 2_755 no
    H22 H13 2.9279 . 2_755 no
    H22 H14 2.5116 . 2_755 no
    H23 S1 3.3128 . 2_756 no
    H23 N8 3.1468 . 1_655 no
    H23 C9 3.4830 . 2_755 no
    H23 C24 3.3883 . 1_655 no
    H23 C42 3.1559 . 1_655 no
    H23 H6 2.7512 . 2_755 no
    H23 H17 2.5683 . 1_655 no
    H23 H18 3.5185 . 1_655 no
    H23 H32 2.8167 . 1_655 no
    H24 N8 3.2677 . 1_655 no
    H24 C24 3.1063 . 1_655 no
    H24 C25 3.2782 . 1_655 no
    H24 H17 2.8200 . 1_655 no
    H24 H18 3.1224 . 1_655 no
    H24 H32 3.2542 . 1_655 no
    H25 O2 2.5093 . 1_556 no
    H25 C5 3.2571 . 1_455 no
    H25 C47 3.1664 . 1_556 no
    H25 H3 2.7546 . 1_455 no
    H26 S1 3.2479 . . no
    H26 O2 2.9937 . 1_556 no
    H26 N9 3.2955 . . no
    H26 C5 3.5358 . 1_455 no
    H26 C18 3.5166 . 1_556 no
    H26 C19 3.2047 . 1_556 no
    H26 C43 2.9811 . . no
    H26 C47 3.3628 . 1_556 no
    H26 H2 3.3092 . 1_455 no
    H26 H3 2.8206 . 1_455 no
    H26 H13 3.2528 . 1_556 no
    H26 H14 2.6600 . 1_556 no
    H27 N9 3.1390 . . no
    H27 N11 2.8889 . . no
    H27 C19 3.2433 . 1_556 no
    H27 C43 3.5527 . . no
    H27 C45 2.9043 . . no
    H27 H14 2.4833 . 1_556 no
    H27 H15 3.4133 . 1_556 no
    H28 S3 2.8068 . . no
    H28 N11 3.4706 . . no
    H28 C45 2.8971 . . no
    H29 S4 3.4004 . 2_756 no
    H29 N12 3.0394 . 2_756 no
    H29 C46 2.8950 . 2_756 no
    H29 H10 3.1637 . 1_556 no
    H30 S3 2.9702 . 2_756 no
    H30 N11 2.9110 . 2_756 no
    H30 C14 2.9791 . 1_556 no
    H30 C15 3.0277 . 1_556 no
    H30 C45 2.6080 . 2_756 no
    H30 H10 2.4658 . 1_556 no
    H30 H11 2.5731 . 1_556 no
    H31 Co2 3.0294 . 2_656 no
    H31 N9 2.9846 . 2_656 no
    H31 N10 3.2347 . 2_656 no
    H31 N12 2.8535 . 2_656 no
    H31 C43 3.3429 . 2_656 no
    H31 C46 3.4367 . 2_656 no
    H31 H11 3.5518 . 1_556 no
    H32 O2 3.4697 . 1_556 no
    H32 N9 3.5847 . 2_656 no
    H32 N12 2.9685 . 2_656 no
    H32 C30 3.4865 . 1_455 no
    H32 C31 2.8544 . 1_455 no
    H32 C32 3.0956 . 1_455 no
    H32 C46 2.9911 . 2_656 no
    H32 H4 3.2220 . 1_455 no
    H32 H23 2.8167 . 1_455 no
    H32 H24 3.2542 . 1_455 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Co1 N2 . . . 88.07(8) no
    N1 Co1 N3 . . . 85.76(9) no
    N1 Co1 N5 . . . 178.82(9) no
    N1 Co1 N6 . . . 91.77(8) no
    N1 Co1 N7 . . . 95.06(9) no
    N2 Co1 N3 . . . 87.37(9) no
    N2 Co1 N5 . . . 91.20(8) no
    N2 Co1 N6 . . . 179.85(9) no
    N2 Co1 N7 . . . 93.36(9) no
    N3 Co1 N5 . . . 93.28(9) no
    N3 Co1 N6 . . . 92.63(9) no
    N3 Co1 N7 . . . 178.92(9) no
    N5 Co1 N6 . . . 88.96(8) no
    N5 Co1 N7 . . . 85.91(9) no
    N6 Co1 N7 . . . 86.65(9) no
    N9 Co2 N10 . . . 111.04(11) no
    N9 Co2 N11 . . . 110.63(11) no
    N9 Co2 N12 . . . 107.81(11) no
    N10 Co2 N11 . . . 109.15(11) no
    N10 Co2 N12 . . . 111.24(10) no
    N11 Co2 N12 . . . 106.88(11) no
    O3 O1 C47 . . . 60.6(13) no
    O1 O3 C47 . . . 71.1(14) no
    Co1 N1 C2 . . . 118.89(14) no
    Co1 N1 C6 . . . 119.8(2) no
    C2 N1 C6 . . . 118.8(3) no
    Co1 N2 C7 . . . 120.28(17) no
    Co1 N2 C11 . . . 119.75(19) no
    C7 N2 C11 . . . 118.6(3) no
    Co1 N3 C12 . . . 120.76(17) no
    Co1 N3 C16 . . . 119.70(19) no
    C12 N3 C16 . . . 119.4(3) no
    C17 N4 C21 . . . 117.6(3) no
    Co1 N5 C23 . . . 119.30(14) no
    Co1 N5 C27 . . . 119.56(19) no
    C23 N5 C27 . . . 119.4(2) no
    Co1 N6 C28 . . . 120.00(17) no
    Co1 N6 C32 . . . 119.59(19) no
    C28 N6 C32 . . . 118.9(2) no
    Co1 N7 C33 . . . 120.10(17) no
    Co1 N7 C37 . . . 120.5(2) no
    C33 N7 C37 . . . 119.2(3) no
    C38 N8 C42 . . . 117.5(3) no
    Co2 N9 C43 . . . 169.4(3) no
    Co2 N10 C44 . . . 171.0(3) no
    Co2 N11 C45 . . . 174.2(3) no
    Co2 N12 C46 . . . 174.0(3) no
    C2 C1 C7 . . . 102.5(2) no
    C2 C1 C12 . . . 110.85(18) no
    C2 C1 C17 . . . 114.5(2) no
    C7 C1 C12 . . . 112.1(2) no
    C7 C1 C17 . . . 111.4(2) no
    C12 C1 C17 . . . 105.6(2) no
    N1 C2 C1 . . . 114.6(2) no
    N1 C2 C3 . . . 121.6(2) no
    C1 C2 C3 . . . 123.2(3) no
    C2 C3 C4 . . . 118.7(3) no
    C3 C4 C5 . . . 119.8(3) no
    C4 C5 C6 . . . 118.3(3) no
    N1 C6 C5 . . . 122.6(3) no
    N2 C7 C1 . . . 116.6(3) no
    N2 C7 C8 . . . 120.8(3) no
    C1 C7 C8 . . . 122.2(3) no
    C7 C8 C9 . . . 119.9(3) no
    C8 C9 C10 . . . 119.4(3) no
    C9 C10 C11 . . . 117.7(3) no
    N2 C11 C10 . . . 123.0(3) no
    N3 C12 C1 . . . 118.7(3) no
    N3 C12 C13 . . . 119.7(3) no
    C1 C12 C13 . . . 121.6(3) no
    C12 C13 C14 . . . 120.4(3) no
    C13 C14 C15 . . . 119.3(3) no
    C14 C15 C16 . . . 117.9(3) no
    N3 C16 C15 . . . 123.2(3) no
    N4 C17 C1 . . . 118.2(2) no
    N4 C17 C18 . . . 122.6(3) no
    C1 C17 C18 . . . 118.5(3) no
    C17 C18 C19 . . . 117.9(3) no
    C18 C19 C20 . . . 121.5(3) no
    C19 C20 C21 . . . 117.5(3) no
    N4 C21 C20 . . . 122.8(3) no
    C23 C22 C28 . . . 103.8(2) no
    C23 C22 C33 . . . 109.86(19) no
    C23 C22 C38 . . . 115.9(2) no
    C28 C22 C33 . . . 111.8(2) no
    C28 C22 C38 . . . 110.2(2) no
    C33 C22 C38 . . . 105.4(2) no
    N5 C23 C22 . . . 113.9(2) no
    N5 C23 C24 . . . 120.9(3) no
    C22 C23 C24 . . . 124.9(3) no
    C23 C24 C25 . . . 119.3(3) no
    C24 C25 C26 . . . 119.4(3) no
    C25 C26 C27 . . . 118.2(3) no
    N5 C27 C26 . . . 122.8(3) no
    N6 C28 C22 . . . 116.7(2) no
    N6 C28 C29 . . . 121.2(3) no
    C22 C28 C29 . . . 121.8(3) no
    C28 C29 C30 . . . 119.3(3) no
    C29 C30 C31 . . . 119.2(3) no
    C30 C31 C32 . . . 118.8(3) no
    N6 C32 C31 . . . 122.1(3) no
    N7 C33 C22 . . . 119.1(3) no
    N7 C33 C34 . . . 120.3(3) no
    C22 C33 C34 . . . 120.6(3) no
    C33 C34 C35 . . . 120.0(3) no
    C34 C35 C36 . . . 119.1(3) no
    C35 C36 C37 . . . 118.5(3) no
    N7 C37 C36 . . . 122.8(3) no
    N8 C38 C22 . . . 117.6(2) no
    N8 C38 C39 . . . 121.5(3) no
    C22 C38 C39 . . . 120.3(3) no
    C38 C39 C40 . . . 119.6(3) no
    C39 C40 C41 . . . 119.2(3) no
    C40 C41 C42 . . . 117.6(3) no
    N8 C42 C41 . . . 124.5(3) no
    S1 C43 N9 . . . 178.6(3) no
    S2 C44 N10 . . . 179.1(3) no
    S3 C45 N11 . . . 178.9(3) no
    S4 C46 N12 . . . 178.7(3) no
    O1 C47 O2 . . . 122.7(11) no
    O1 C47 O3 . . . 48.3(9) no
    O2 C47 O3 . . . 96.8(13) no
    C2 C3 H1 . . . 120.648 no
    C4 C3 H1 . . . 120.639 no
    C3 C4 H2 . . . 120.093 no
    C5 C4 H2 . . . 120.088 no
    C4 C5 H3 . . . 120.835 no
    C6 C5 H3 . . . 120.840 no
    N1 C6 H4 . . . 118.707 no
    C5 C6 H4 . . . 118.717 no
    C7 C8 H5 . . . 120.059 no
    C9 C8 H5 . . . 120.060 no
    C8 C9 H6 . . . 120.288 no
    C10 C9 H6 . . . 120.272 no
    C9 C10 H7 . . . 121.141 no
    C11 C10 H7 . . . 121.113 no
    N2 C11 H8 . . . 118.509 no
    C10 C11 H8 . . . 118.521 no
    C12 C13 H9 . . . 119.818 no
    C14 C13 H9 . . . 119.815 no
    C13 C14 H10 . . . 120.331 no
    C15 C14 H10 . . . 120.338 no
    C14 C15 H11 . . . 121.052 no
    C16 C15 H11 . . . 121.040 no
    N3 C16 H12 . . . 118.388 no
    C15 C16 H12 . . . 118.404 no
    C17 C18 H13 . . . 121.038 no
    C19 C18 H13 . . . 121.048 no
    C18 C19 H14 . . . 119.260 no
    C20 C19 H14 . . . 119.262 no
    C19 C20 H15 . . . 121.247 no
    C21 C20 H15 . . . 121.246 no
    N4 C21 H16 . . . 118.606 no
    C20 C21 H16 . . . 118.611 no
    C23 C24 H17 . . . 120.344 no
    C25 C24 H17 . . . 120.348 no
    C24 C25 H18 . . . 120.300 no
    C26 C25 H18 . . . 120.294 no
    C25 C26 H19 . . . 120.921 no
    C27 C26 H19 . . . 120.902 no
    N5 C27 H20 . . . 118.623 no
    C26 C27 H20 . . . 118.626 no
    C28 C29 H21 . . . 120.376 no
    C30 C29 H21 . . . 120.354 no
    C29 C30 H22 . . . 120.399 no
    C31 C30 H22 . . . 120.404 no
    C30 C31 H23 . . . 120.602 no
    C32 C31 H23 . . . 120.610 no
    N6 C32 H24 . . . 118.943 no
    C31 C32 H24 . . . 118.949 no
    C33 C34 H25 . . . 120.015 no
    C35 C34 H25 . . . 120.000 no
    C34 C35 H26 . . . 120.458 no
    C36 C35 H26 . . . 120.461 no
    C35 C36 H27 . . . 120.743 no
    C37 C36 H27 . . . 120.750 no
    N7 C37 H28 . . . 118.600 no
    C36 C37 H28 . . . 118.616 no
    C38 C39 H29 . . . 120.186 no
    C40 C39 H29 . . . 120.183 no
    C39 C40 H30 . . . 120.402 no
    C41 C40 H30 . . . 120.408 no
    C40 C41 H31 . . . 121.178 no
    C42 C41 H31 . . . 121.180 no
    N8 C42 H32 . . . 117.763 no
    C41 C42 H32 . . . 117.774 no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 Co1 N2 C7 . . . . -32.62(14) no
    N1 Co1 N2 C11 . . . . 133.93(14) no
    N2 Co1 N1 C2 . . . . 33.86(16) no
    N2 Co1 N1 C6 . . . . -128.18(16) no
    N1 Co1 N3 C12 . . . . 41.63(13) no
    N1 Co1 N3 C16 . . . . -134.87(13) no
    N3 Co1 N1 C2 . . . . -53.64(16) no
    N3 Co1 N1 C6 . . . . 144.32(16) no
    N1 Co1 N6 C28 . . . . -150.37(14) no
    N1 Co1 N6 C32 . . . . 43.69(14) no
    N6 Co1 N1 C2 . . . . -146.15(16) no
    N6 Co1 N1 C6 . . . . 51.82(16) no
    N1 Co1 N7 C33 . . . . 140.95(14) no
    N1 Co1 N7 C37 . . . . -43.96(14) no
    N7 Co1 N1 C2 . . . . 127.06(16) no
    N7 Co1 N1 C6 . . . . -34.97(16) no
    N2 Co1 N3 C12 . . . . -46.63(13) no
    N2 Co1 N3 C16 . . . . 136.87(13) no
    N3 Co1 N2 C7 . . . . 53.23(14) no
    N3 Co1 N2 C11 . . . . -140.23(14) no
    N2 Co1 N5 C23 . . . . 146.89(16) no
    N2 Co1 N5 C27 . . . . -48.33(16) no
    N5 Co1 N2 C7 . . . . 146.45(14) no
    N5 Co1 N2 C11 . . . . -47.00(14) no
    N2 Co1 N7 C33 . . . . -130.68(14) no
    N2 Co1 N7 C37 . . . . 44.40(14) no
    N7 Co1 N2 C7 . . . . -127.58(14) no
    N7 Co1 N2 C11 . . . . 38.97(14) no
    N3 Co1 N5 C23 . . . . -125.68(16) no
    N3 Co1 N5 C27 . . . . 39.10(16) no
    N5 Co1 N3 C12 . . . . -137.68(13) no
    N5 Co1 N3 C16 . . . . 45.82(13) no
    N3 Co1 N6 C28 . . . . 123.79(14) no
    N3 Co1 N6 C32 . . . . -42.14(14) no
    N6 Co1 N3 C12 . . . . 133.22(13) no
    N6 Co1 N3 C16 . . . . -43.29(13) no
    N5 Co1 N6 C28 . . . . 30.56(14) no
    N5 Co1 N6 C32 . . . . -135.37(14) no
    N6 Co1 N5 C23 . . . . -33.11(16) no
    N6 Co1 N5 C27 . . . . 131.68(16) no
    N5 Co1 N7 C33 . . . . -39.72(14) no
    N5 Co1 N7 C37 . . . . 135.36(14) no
    N7 Co1 N5 C23 . . . . 53.61(16) no
    N7 Co1 N5 C27 . . . . -141.61(16) no
    N6 Co1 N7 C33 . . . . 49.47(14) no
    N6 Co1 N7 C37 . . . . -135.45(14) no
    N7 Co1 N6 C28 . . . . -55.41(14) no
    N7 Co1 N6 C32 . . . . 138.66(14) no
    O3 O1 C47 O2 . . . . -67.4(13) no
    O3 O1 C47 O3 . . . . 0.0(13) no
    C47 O1 O3 C47 . . . . 0.00(19) no
    O1 O3 C47 O1 . . . . 0.00(15) no
    O1 O3 C47 O2 . . . . 128.5(9) no
    Co1 N1 C2 C1 . . . . 13.5(3) no
    Co1 N1 C2 C3 . . . . -157.77(15) no
    Co1 N1 C6 C5 . . . . 159.32(18) no
    C2 N1 C6 C5 . . . . -2.7(4) no
    C6 N1 C2 C1 . . . . 175.7(2) no
    C6 N1 C2 C3 . . . . 4.4(4) no
    Co1 N2 C7 C1 . . . . -14.6(3) no
    Co1 N2 C7 C8 . . . . 158.10(13) no
    Co1 N2 C11 C10 . . . . -163.01(14) no
    C7 N2 C11 C10 . . . . 3.8(3) no
    C11 N2 C7 C1 . . . . 178.71(17) no
    C11 N2 C7 C8 . . . . -8.6(3) no
    Co1 N3 C12 C1 . . . . 4.3(3) no
    Co1 N3 C12 C13 . . . . -174.53(12) no
    Co1 N3 C16 C15 . . . . 174.58(14) no
    C12 N3 C16 C15 . . . . -2.0(3) no
    C16 N3 C12 C1 . . . . -179.21(17) no
    C16 N3 C12 C13 . . . . 2.0(3) no
    C17 N4 C21 C20 . . . . 1.6(4) no
    C21 N4 C17 C1 . . . . -174.3(2) no
    C21 N4 C17 C18 . . . . -4.5(4) no
    Co1 N5 C23 C22 . . . . -13.1(3) no
    Co1 N5 C23 C24 . . . . 160.44(15) no
    Co1 N5 C27 C26 . . . . -162.57(17) no
    C23 N5 C27 C26 . . . . 2.2(4) no
    C27 N5 C23 C22 . . . . -177.9(2) no
    C27 N5 C23 C24 . . . . -4.4(4) no
    Co1 N6 C28 C22 . . . . 16.1(3) no
    Co1 N6 C28 C29 . . . . -158.71(13) no
    Co1 N6 C32 C31 . . . . 163.28(14) no
    C28 N6 C32 C31 . . . . -2.8(3) no
    C32 N6 C28 C22 . . . . -177.87(17) no
    C32 N6 C28 C29 . . . . 7.3(3) no
    Co1 N7 C33 C22 . . . . -7.4(3) no
    Co1 N7 C33 C34 . . . . 171.31(12) no
    Co1 N7 C37 C36 . . . . -173.03(14) no
    C33 N7 C37 C36 . . . . 2.1(4) no
    C37 N7 C33 C22 . . . . 177.50(17) no
    C37 N7 C33 C34 . . . . -3.8(3) no
    C38 N8 C42 C41 . . . . 1.0(5) no
    C42 N8 C38 C22 . . . . 172.2(3) no
    C42 N8 C38 C39 . . . . 1.0(4) no
    C2 C1 C7 N2 . . . . 75.6(3) no
    C2 C1 C7 C8 . . . . -97.0(3) no
    C7 C1 C2 N1 . . . . -72.0(3) no
    C7 C1 C2 C3 . . . . 99.2(3) no
    C2 C1 C12 N3 . . . . -63.2(3) no
    C2 C1 C12 C13 . . . . 115.6(3) no
    C12 C1 C2 N1 . . . . 47.8(3) no
    C12 C1 C2 C3 . . . . -141.1(3) no
    C2 C1 C17 N4 . . . . -33.7(3) no
    C2 C1 C17 C18 . . . . 156.07(19) no
    C17 C1 C2 N1 . . . . 167.16(19) no
    C17 C1 C2 C3 . . . . -21.7(4) no
    C7 C1 C12 N3 . . . . 50.7(3) no
    C7 C1 C12 C13 . . . . -130.5(2) no
    C12 C1 C7 N2 . . . . -43.3(3) no
    C12 C1 C7 C8 . . . . 144.12(19) no
    C7 C1 C17 N4 . . . . -149.48(18) no
    C7 C1 C17 C18 . . . . 40.2(3) no
    C17 C1 C7 N2 . . . . -161.38(17) no
    C17 C1 C7 C8 . . . . 26.0(3) no
    C12 C1 C17 N4 . . . . 88.6(2) no
    C12 C1 C17 C18 . . . . -81.7(3) no
    C17 C1 C12 N3 . . . . 172.23(16) no
    C17 C1 C12 C13 . . . . -9.0(3) no
    N1 C2 C3 C4 . . . . -3.5(4) no
    C1 C2 C3 C4 . . . . -174.1(2) no
    C2 C3 C4 C5 . . . . 0.8(4) no
    C3 C4 C5 C6 . . . . 0.8(4) no
    C4 C5 C6 N1 . . . . 0.1(5) no
    N2 C7 C8 C9 . . . . 7.0(3) no
    C1 C7 C8 C9 . . . . 179.27(17) no
    C7 C8 C9 C10 . . . . -0.3(4) no
    C8 C9 C10 C11 . . . . -4.3(4) no
    C9 C10 C11 N2 . . . . 2.7(4) no
    N3 C12 C13 C14 . . . . -1.1(3) no
    C1 C12 C13 C14 . . . . -179.84(17) no
    C12 C13 C14 C15 . . . . 0.1(4) no
    C13 C14 C15 C16 . . . . 0.0(4) no
    C14 C15 C16 N3 . . . . 0.9(4) no
    N4 C17 C18 C19 . . . . 5.0(4) no
    C1 C17 C18 C19 . . . . 174.80(19) no
    C17 C18 C19 C20 . . . . -2.6(4) no
    C18 C19 C20 C21 . . . . -0.1(4) no
    C19 C20 C21 N4 . . . . 0.6(5) no
    C23 C22 C28 N6 . . . . -76.4(3) no
    C23 C22 C28 C29 . . . . 98.4(3) no
    C28 C22 C23 N5 . . . . 71.0(3) no
    C28 C22 C23 C24 . . . . -102.2(3) no
    C23 C22 C33 N7 . . . . 66.2(3) no
    C23 C22 C33 C34 . . . . -112.5(3) no
    C33 C22 C23 N5 . . . . -48.7(3) no
    C33 C22 C23 C24 . . . . 138.1(3) no
    C23 C22 C38 N8 . . . . 29.4(3) no
    C23 C22 C38 C39 . . . . -159.3(2) no
    C38 C22 C23 N5 . . . . -168.0(2) no
    C38 C22 C23 C24 . . . . 18.8(4) no
    C28 C22 C33 N7 . . . . -48.5(3) no
    C28 C22 C33 C34 . . . . 132.8(2) no
    C33 C22 C28 N6 . . . . 41.9(3) no
    C33 C22 C28 C29 . . . . -143.27(19) no
    C28 C22 C38 N8 . . . . 146.82(19) no
    C28 C22 C38 C39 . . . . -41.9(3) no
    C38 C22 C28 N6 . . . . 158.87(17) no
    C38 C22 C28 C29 . . . . -26.3(3) no
    C33 C22 C38 N8 . . . . -92.4(3) no
    C33 C22 C38 C39 . . . . 78.9(3) no
    C38 C22 C33 N7 . . . . -168.27(17) no
    C38 C22 C33 C34 . . . . 13.1(3) no
    N5 C23 C24 C25 . . . . 3.7(4) no
    C22 C23 C24 C25 . . . . 176.5(3) no
    C23 C24 C25 C26 . . . . -0.8(4) no
    C24 C25 C26 C27 . . . . -1.2(4) no
    C25 C26 C27 N5 . . . . 0.6(5) no
    N6 C28 C29 C30 . . . . -5.3(4) no
    C22 C28 C29 C30 . . . . -179.88(18) no
    C28 C29 C30 C31 . . . . -1.3(4) no
    C29 C30 C31 C32 . . . . 5.6(4) no
    C30 C31 C32 N6 . . . . -3.7(4) no
    N7 C33 C34 C35 . . . . 2.5(3) no
    C22 C33 C34 C35 . . . . -178.80(17) no
    C33 C34 C35 C36 . . . . 0.6(4) no
    C34 C35 C36 C37 . . . . -2.3(4) no
    C35 C36 C37 N7 . . . . 1.0(4) no
    N8 C38 C39 C40 . . . . -2.3(4) no
    C22 C38 C39 C40 . . . . -173.3(2) no
    C38 C39 C40 C41 . . . . 1.7(4) no
    C39 C40 C41 C42 . . . . 0.2(4) no
    C40 C41 C42 N8 . . . . -1.6(5) no
